[ CAS No. 95388-79-7 ] {[proInfo.proName]}

Name: 95388-79-7|tert-Butyl (4-chlorobutyl)carbamate|98%
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Quality Control of [ 95388-79-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 95388-79-7 ]

SDS Specification

Alternatived Products of [ 95388-79-7 ]

Product Details of [ 95388-79-7 ]

CAS No. :	95388-79-7	MDL No. :	MFCD11656629
Formula :	C₉H₁₈ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEKDZRXUWYOOPU-UHFFFAOYSA-N
M.W :	207.70	Pubchem ID :	19758183
Synonyms :

Calculated chemistry of [ 95388-79-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.69
TPSA :	38.33 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.77 mg/ml ; 0.0085 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.444 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.176 mg/ml ; 0.000845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Safety of [ 95388-79-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 95388-79-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 95388-79-7 ]

[ 95388-79-7 ] Synthesis Path-Downstream 1~14

1
[ 95388-79-7 ]
1,2,3,4-tetrahydro-benzo[4,5]thieno[3,2-<i>c</i>]pyridine; hydrochloride [ No CAS ]
[ 263363-97-9 ]

Yield	Reaction Conditions	Operation in experiment
	With Ki; sodium carbonate In 4-methyl-2-pentanone	A.1.a Example A1 a) A mixture of 1,2,3,4-tetrahydro[1]benzothieno[3,2-c]pyridine HCl (1:1) (0.02 mol), 1,1-dimethylethyl (4-chlorobutyl)carbamate (0.044 mol), Na2CO3 (0.05 mol) and KI (catalytic quantity) in 4-methyl-2-pentanone (200 ml) was stirred and refluxed overnight, then cooled to room temperature and the solvent was evaporated. The residue was washed with water and extracted with CH2Cl2. The separated organic layer was dried, filtered and the solvent evaporated. The residue was purified by column chromatography over silica gel (eluent: CH2Cl2/CH3OH 90/10). The desired fractions were collected and the solvent was evaporated, yielding 1,1-dimethylethyl [4-(3,4-dihydro[1]benzothieno[3,2-c]pyridine-2(1H)-yl)butyl]carbamate (intern 1).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US6426350, 2002, B1

Yield	Reaction Conditions	Operation in experiment
96%
		b (b) (b) N-[(tert-butoxy)carbonyl]-4-chloro-butylamine This compound, employed as the starting material in example 2, is prepared by following substantially the same procedure described above under (a) but using 4-chloro-butylamine hydrochloride instead of 3-chloro-propylamine hydrochloride.

3
[ 95388-79-7 ]
[ 75-05-8 ]
[ 105-53-3 ]
[ 115608-68-9 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol	2 6-[(tert-butoxy)carbonyl]amino-2-ethoxycarbonyl-hexanoic acid ethyl ester EXAMPLE 2 6-[(tert-butoxy)carbonyl]amino-2-ethoxycarbonyl-hexanoic acid ethyl ester I: R1 =R2 =Et; R=--(CH2)4 --NHY; Y=Boc) Sodium metal (0.28 g, 0.012 mol) is dissolved in absolute ethyl alcohol (9 ml) under nitrogen atmosphere. The mixture is heated to 60° C. and malonic acid diethyl ester (3.8 g, 0.024 mol) is slowly dripped in. N-[(tert-butoxy)carbonyl]-4-chloro-butylamine (2.5 g, 0.012 mol) is then gradually added to the resulting mixture at room temperature. The reaction mixture is stirred at room temperature for 2 hours and at the reflux temperature for 6 hours, and then poured into ethyl acetate/water (1/1, v/v) (100 ml). The organic phase is separated, washed several times with water, and dried over MgSO4. The solvent is then evaporated off under vacuum (0.5 mBar) at 100° C. yielding a raw oily product which is purified by reverse phase HPLC using an RP-18 resin and eluding with an aqueous phase modified with CH3 CN (45% by volume). The compound of the title (1.31 g) is thus obtained as a pure product.

Reference： [1]Current Patent Assignee: DASIT SPA; ENI SPA - US4914226, 1990, A

4
[ 58885-58-8 ]
[ 75178-87-9 ]
[ 75178-90-4 ]
[ 95388-79-7 ]
C₁₀H₂₀ClNO₂ [ No CAS ]
[ 116861-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	With methanesulfonyl chloride; triethylamine; In DCM;	Methane sulfonyl chloride (1 eq) was added to a stirring solution of N-Boc propan-1 -ol, N-Boc butan-1-ol or N-Boc pentan-1-ol (1 eq) and EtJM (3 eq) in DCM. Upon completion the reaction was quenched with NaHCO3 solution. The DCM layer was dried over magnesium sulfate and concentrated in vacuo to produce a crude residue which was used crude or purified by flash column chromatography.

Reference： [1]Patent: WO2007/71396,2007,A2 .Location in patent: Page/Page column 134

5
[ 95388-79-7 ]
[ 876589-02-5 ]
[ 876589-34-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In N,N-dimethyl-formamide at 80 - 100℃;

Reference： [1]Location in patent: scheme or table Gudmundsson, Kristjan S.; Sebahar, Paul R.; Richardson, Leah D'Aurora; Miller, John F.; Turner, Elizabeth M.; Catalano, John G.; Spaltenstein, Andrew; Lawrence, Wendell; Thomson, Michael; Jenkinson, Stephen [Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 17, p. 5048 - 5052]

6
[ 24424-99-5 ]
[ 95388-79-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 0.25 h / 0 °C 1.2: 18 h / 0 - 25 °C 2.1: triethylamine / dichloromethane / 4 h / 0 - 25 °C 3.1: lithium chloride / N,N-dimethyl-formamide / 72 h / 25 °C

Reference： [1]Boddy, Alexander J.; Affron, Dominic P.; Cordier, Christopher J.; Rivers, Emma L.; Spivey, Alan C.; Bull, James A. [Angewandte Chemie - International Edition, 2019, vol. 58, # 5, p. 1458 - 1462][Angew. Chem., 2019, vol. 131, # 5, p. 1472 - 1476,5]

7
[ 95388-79-7 ]
[ 5256-74-6 ]
C₁₆H₂₈ClNO₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] In dichloromethane at 40℃; for 2.5h; Sealed tube;

8
[ 95388-79-7 ]
[ 107445-17-0 ]
ethyl 2-((tert-butoxycarbonyl)(4-chlorobutyl)amino)-2-(4-methoxyphenyl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] In dichloromethane at 40℃; for 2.5h; Sealed tube;

9
[ 75178-87-9 ]
[ 95388-79-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 4 h / 0 - 25 °C 2: lithium chloride / N,N-dimethyl-formamide / 72 h / 25 °C

10
[ 174626-25-6 ]
[ 95388-79-7 ]

Yield	Reaction Conditions	Operation in experiment
82%	With lithium chloride In N,N-dimethyl-formamide at 25℃; for 72h;

11
[ 95388-79-7 ]
1-(tert-butyl) 2,2-diethyl piperidine-1,2,2-tricarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] / dichloromethane / 2.5 h / 40 °C / Sealed tube 2: tetrabutylammomium bromide; cesiumhydroxide monohydrate / dichloromethane / 18 h / 25 °C / Sealed tube

12
[ 95388-79-7 ]
1-(tert-butyl) 2-ethyl 2-(4-methoxyphenyl)piperidine-1,2-dicarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] / dichloromethane / 2.5 h / 40 °C / Sealed tube 2: tetrabutylammomium bromide; potassium hydroxide / dichloromethane / 18 h / 25 °C / Sealed tube

13
[ 75844-69-8 ]
[ 95388-79-7 ]
tert-butyl (4-chlorobutyl)(formyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1: 12% 2: 40%	With ammonium peroxydisulfate; N-chloro-succinimide; silver nitrate In water; acetone at 22 - 23℃; for 0.5h; Inert atmosphere;	3.f To a l -dram vial was added sequentially la (33.9 mg, 0.200 mmol), AgNCh (136 mg, (1166) 0.800 mmol), ammonium persulfate (183 mg, 0.800 mmol), /V-chlorosuccinimide (NCS: 107 mg, 0.800 mmol) and 1.0 mL of a 1 :9 acetone: H20 solution. The resulting mixture was allowed to stir at room temperature. After 30 min, the reaction mixture was partitioned with EtOAc (0.5 mL) and FLO (0.5 mL) and the phases were separated. The aqueous phase was extracted with EtOAc (1.5 mL x 3) and the combined organic layers were concentrated under reduced pressure. The crude residue was purified by preparative thin-layer chromatography (33% EtO Ac/hexanes) to provide A-(4- chlorobutyl)pivalamide (2a) (47.3 mg, 81%) as a colorless oil. NMR (600 MHz, CDCh): d 5.76 (br, 1H), 3.54 (t, J= 6.5 Hz, 2H), 3.26 (q, J= 6.5 Hz, 2H), 1.78 (quint, J= 6.5 Hz, 2H), 1.65 (quint, J= 6.5 Hz, 2H), 1.17 (s, 9H); 13C NMR (151 MHz, CDCh): d 178.8, 44.7, 38.84, 38.77, 29.9, 27.7, 27.1 ; HRMS (ESI): Calc’d for C9H19CINO [M+H]+: 192.1150, found: 192.1146.

Reference： [1]Current Patent Assignee: UNIVERSITY OF CALIFORNIA - WO2020/10228, 2020, A1 Location in patent: Paragraph 0464-0467

14
[ 95388-79-7 ]
[ 866638-72-4 ]
tert-butyl (4-(4-iodo-3-(trifluoromethyl)-1H-pyrazol-1-yl)butyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 16h;	tert-butyl (4-(4-iodo-3-(trifluoromethyl)-1H-pyrazol-1-yl)butyl)carbamate (20) To a mixture of 4-iodo-3-trifluoromethyl-1H-pyrazole (0.350 g, 1.34 mmol) and K2CO3 (0.277 g, 2.00 mmol) in DMF (3.0 mL) was added t-butyl-4-chlorobutylcarbamate (0.305 mg, 1.47 mmol), and the mixture was stirred at 50 °C for 16 h. After allowing to cool to rt, the mixture was directly loaded onto a silica column and purified via silica gel chromatography (5-50% EtOAc/Hep) to give 20 (0.497 g, 1.15 mmol) in 86% yield. Found ES+ m/z = 378 [M-t-Bu]+.

Reference： [1]Axford, Laura; Cohick, Evan; Dales, Natalie; Deng, Lin; Hamann, Lawrence G.; Harrison, Tyler J.; Hollis-Symynkywicz, Micah; Kecman, Sam; Lee, Lac; Loi, Sally; Marcinkeviciene, Jovita; Marro, Martin L.; Papillon, Julien P. N.; Patnaik, Anup; Patterson, Andrew W.; Regard, Jean B.; Ren, Xianglin [Bioorganic and medicinal chemistry, 2020, vol. 28, # 12]

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Ghs Precautionary Statements

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 95388-79-7 ] {[proInfo.proName]}

Quality Control of [ 95388-79-7 ]

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[ 95388-79-7 ] Synthesis Path-Downstream 1~14

Related Functional Groups of [ 95388-79-7 ]

Aliphatic Chain Hydrocarbons

Chlorides

Amides

Amines

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[ 95388-79-7 ]